MSE Colloquium November 4: Theoretical spectroscopy of semiconductors from first principles – From plasmonics to defects

André Schleife

University of Illinois at Urbana-Champaign

Abstract

Electronic excited states are at the heart of how we probe and manipulate materials, including for optoelectronics, extreme conditions, and quantum information. Dr. Schleife will briefly outline theoretical spectroscopy techniques that provide accurate quantitative access to such excitations by means of predictive first-principles simulations using (time-dependent) density functional theory and many-body perturbation theory. He will illustrate how such excitations can be useful for controlling defects in semiconductors such as MgO and two-dimensional systems such as graphene. A discussion on how first-principles simulations provide insight into the femto-second dynamics underlying helium-ion microscopy will be follow. At the same time, the high computational cost of such simulations renders more approximate proxies desirable, and I will explain how materials databases can help achieving this, to find novel plasmonic metals.

Bio

André Schleife is a Blue Waters Associate Professor in Materials Science and Engineering. He obtained his Diploma and Ph.D. at Friedrich-Schiller-University in Jena, Germany for theoretical and computational work on transparent conducting oxides. He then worked as a Postdoctoral Researcher at Lawrence Livermore National Laboratory on non-adiabatic electron-ion dynamics. He received the NSF CAREER award, the ONR YIP award, and was an ACS PRF doctoral new investigator. André is editor for a journal and actively organizes national and international schools, workshops, and tutorials to advance the community around cutting-edge first-principles simulations of materials.

For more information, visit schleife.matse.illinois.edu.